[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium

C8H20NO3S2+ — CID 172712303

IUPAC[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium
SMILESCN(C)CCCCCC[S+]=S(=O)(O)O
InChIInChI=1S/C8H19NO3S2/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h3-8H2,1-2H3,(H-,10,11,12)/p+1
InChIKeyKXKVSIWSJSPEAW-UHFFFAOYSA-O
MW242.39 g/mol
LogP1.34
Rot. Bonds7

About [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium

[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium (PubChem CID 172712303) has the molecular formula C8H20NO3S2+ and a molecular weight of 242.39 g/mol. Its IUPAC name is [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium.

Molecular Properties

Compound Name[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium
PubChem CID172712303
Molecular FormulaC8H20NO3S2+
Molecular Weight242.39 g/mol
Exact Mass242.09
IUPAC Name[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium
SMILESCN(C)CCCCCC[S+]=S(=O)(O)O
InChIInChI=1S/C8H19NO3S2/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h3-8H2,1-2H3,(H-,10,11,12)/p+1
InChIKeyKXKVSIWSJSPEAW-UHFFFAOYSA-O
XLogP1.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

disodium;5-(dimethylamino)pentyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
CID 172716474
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
8-(dimethylamino)octylsulfanyl hydrogen sulfate
CID 141348794
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505
2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N-[6-(dimethylamino)hexyl]-N-methylethenesulfonamide
CID 143744840
1-(dimethylamino)-5-(sulfinoamino)pentane
CID 91318979
N,N-dimethyloctan-1-amine
CID 161279104
iron(5+);N,N,N',N'-tetramethylhexane-1,6-diamine;pentacyanide
CID 88790797

Frequently Asked Questions

What is the IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium?
The IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium (CID 172712303) is [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium.
What is the SMILES notation for [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium?
The canonical SMILES for [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium is CN(C)CCCCCC[S+]=S(=O)(O)O.
What is the InChIKey of [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium?
The InChIKey is KXKVSIWSJSPEAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO3S2/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h3-8H2,1-2H3,(H-,10,11,12)/p+1.
What are the key properties of [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium?
[dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium has a molecular weight of 242.39 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy(oxo)-λ6-sulfanylidene]-[6-(dimethylamino)hexyl]sulfanium is sourced from PubChem (CID 172712303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).